3-methylpiperidin-4-ol hydrochloride

• ChemBase ID: 30195
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: N1CC(C(CC1)O)C.Cl
• Canonical SMILES: CC1CNCCC1O.Cl
• InChI: InChI=1S/C6H13NO.ClH/c1-5-4-7-3-2-6(5)8;/h5-8H,2-4H2,1H3;1H
• InChIKey: RRSULSNKSVBZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidin-4-ol hydrochloride
• IUPAC Traditional name: 3-methylpiperidin-4-ol hydrochloride
• Synonyms: 3-Methyl-piperidin-4-ol hydrochloride; 3-Methylpiperidin-4-ol hydrochloride

Database IDs

• CAS Number: 33557-57-2; 1185293-84-8
• MDL Number: MFCD11506421
• PubChem SID: 160993502
• PubChem CID: 46736376

CALCULATED PROPERTIES

• Acid pKa: 14.879342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6058338
• LogD (pH = 7.4): -2.7929711
• Log P: -0.39549533
• Molar Refractivity: 32.8341 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%